1,233 datasets found

Rotational symmetry plays a central role in physics, providing an elegant framework to describe how the properties of 3D objects – from atoms to the macroscopic scale –...

This database contains the neural network potential (NNP) model and training data for aqueous ZnCl₂ solutions from 1 m to 30 m. The NNP model can be used to compute total...

Topological Weyl semimetals represent a novel class of quantum materials that exhibit remarkable properties arising from their unique electronic structure. In this work, we...

Summing all Feynman diagrams with quantitative accuracy is a holy grail in theoretical physics. In condensed matter, the lattice vibration (phonon) field couples with the...

We use spin dynamics simulations to determine the origin of the unusual correlated diffuse scattering, characterised by half-moon shapes bridging the magnetic Bragg peaks,...

Summing all Feynman diagrams with quantitative accuracy is a holy grail in theoretical physics. In condensed matter, the lattice vibration (phonon) field couples with the...

Amorphous formulations are increasingly used in the pharmaceutical industry due to their increased solubility, but their structural characterization at atomic-level resolution...

Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However,...

Reproducibility in running scientific simulations on high-performance computing (HPC) environments is a persistent challenge due to variations in software and hardware stacks....

Reproducibility in running scientific simulations on high-performance computing (HPC) environments is a persistent challenge due to variations in software and hardware stacks....

We employ ab-initio electronic-structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2⁢H-NbSe₂. We demonstrate that the...

Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic...

Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic...

Earth-abundant spinel oxides are promising alkaline oxygen-reduction catalysts, yet mechanistic models still invoke a vacuum-DFT associative OOH/OO route. Here we combine...

Determining the atomic structure of a surface is essential for reliable simulations and in-depth exploration of chemical and atomic-scale physical processes. Using Ge(110)...

Covalent organic frameworks (COFs) are materials of growing interest for electronic applications due to their tunable structures, chemical stability, and layered architectures...

This study employed density functional theory with doubly screened dielectric-dependent hybrid (DSH) functional to predict the band gaps of Pb- and Sn-based inorganic and hybrid...

We performed a computational study using Density Functional Theory calculations on a copper-graphene system. A global minima search was performed using the Minima Hopping...

This archive includes the raw data for atomistic simulations in the work as titled. Transition to a hydrogen-based economy requires a thorough understanding of hydrogen...

Semiconducting alloys, in particular SiGe, have been employed for several decades as high- temperature thermoelectric materials. Devising strategies to reduce their thermal...